N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine

C18H15ClF2N2O2S2 — CID 12006130

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESO=S1(=O)CC2N=C(N(Cc3ccc(F)cc3Cl)c3ccccc3F)SC2C1
InChIInChI=1S/C18H15ClF2N2O2S2/c19-13-7-12(20)6-5-11(13)8-23(16-4-2-1-3-14(16)21)18-22-15-9-27(24,25)10-17(15)26-18/h1-7,15,17H,8-10H2
InChIKeyMNAGRIWQWCHDEM-UHFFFAOYSA-N
MW428.91 g/mol
LogP3.89
Rot. Bonds3

About N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine

N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (PubChem CID 12006130) has the molecular formula C18H15ClF2N2O2S2 and a molecular weight of 428.91 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
PubChem CID12006130
Molecular FormulaC18H15ClF2N2O2S2
Molecular Weight428.91 g/mol
Exact Mass428.02
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESO=S1(=O)CC2N=C(N(Cc3ccc(F)cc3Cl)c3ccccc3F)SC2C1
InChIInChI=1S/C18H15ClF2N2O2S2/c19-13-7-12(20)6-5-11(13)8-23(16-4-2-1-3-14(16)21)18-22-15-9-27(24,25)10-17(15)26-18/h1-7,15,17H,8-10H2
InChIKeyMNAGRIWQWCHDEM-UHFFFAOYSA-N
XLogP3.89
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Chloro-6-fluoro-benzyl)-(5,5-diketo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)-(2-fluorophenyl)amine
CID 15944857
2-[3-chloro(2,5-dimethylbenzyl)anilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione
CID 6623462
N-[(2-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 23603715
2-[(2-chloro-6-fluorobenzyl)anilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione
CID 23603785
2-[(2-chloro-4-fluorobenzyl)anilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione
CID 23603786
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(ethylsulfanyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole 5,5-dioxide
CID 17585848
(3aR,6aS)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2141022
Rel-(3AR,6AR)-N-(2-chloro-4-fluorobenzyl)-N-(2-fluorophenyl)-3A,4,6,6A-tetrahydrothieno[3,4-D][1,3]thiazol-2-amine 5,5-dioxide
CID 2141023
(3aR,6aS)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2144833
Rel-(3AR,6AR)-N-(2-chloro-6-fluorobenzyl)-N-(2-fluorophenyl)-3A,4,6,6A-tetrahydrothieno[3,4-D][1,3]thiazol-2-amine 5,5-dioxide
CID 2144834
N-[(2Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]acetamide
CID 4870940
(Z)-2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxido-3-phenyltetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)acetamide
CID 4871125

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (CID 12006130) is N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is O=S1(=O)CC2N=C(N(Cc3ccc(F)cc3Cl)c3ccccc3F)SC2C1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The InChIKey is MNAGRIWQWCHDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N2O2S2/c19-13-7-12(20)6-5-11(13)8-23(16-4-2-1-3-14(16)21)18-22-15-9-27(24,25)10-17(15)26-18/h1-7,15,17H,8-10H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine has a molecular weight of 428.91 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 12006130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).